物理化学学报 >> 1988, Vol. 4 >> Issue (04): 419-423.doi: 10.3866/PKU.WHXB19880419

研究简报 上一篇    下一篇

苯并-12-冠-4分子的晶体结构和电子结构

刘小兰; 郝金库; 缪方明   

  1. 天津师范大学化学系, 天津
  • 收稿日期:1986-11-11 修回日期:1987-07-01 发布日期:1988-08-15
  • 通讯作者: 缪方明

THE CRYSTAL AND ELECTRONIC STRUCTURE OF THE BENZO-12-CROWN-4 MOLECULE

Liu Xiaolan; Hao Jinku; Miao Fangming   

  1. Department of Chemistry; Tianjin Normal University
  • Received:1986-11-11 Revised:1987-07-01 Published:1988-08-15
  • Contact: Miao Fangming

Abstract: In order to get a better insight into the structural features of the benzo-12-crown-4 molecule, the determination of its crystal structure has been undertaken, while the electronic structure was calculated. The crystal belongs to monoclinic with space group p2_1/a and cell dimensions a=0.8011(2), b=3.3560(2), c=0.8435(7) nm, β=91.06(2)°, V=2.2674 nm, z=8 and D_C=1.31 g cm~(-3). Full matrix leastsquares refinement with isotropic thermal parameters for H and anisotropic for the other atoms converged at R=0.062 and R_W=0.050. There are two molecules in an asymmetric unit. In comparison with 12-crown-4, the molecule has an entirely different conformation, having the carbon atom C(110) twisted to the center of the 12-membered ring. The MINDO/3-SCF calculation has been carried out on an M-340 computer, and the geometrical and electronic structure features of the molecule were discussed.